Study : PF00026_BACE2_RAT (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C7_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C7_S1
Complex: EV2_A_4(3HW1) / Model_12(3HW1/A) = [3.2] Download905.0723.21MGALLRALLLPLLAQWLLRAVPVLAPAPFTLPLQVAGAANHRASTVPGLGTPELPRADGLALALEPARATANFLAMVDNLQGDSGRGYYLEMLIGTPPQKVRILVDTGSSNFAVAGAPHSYIDTYFDSESSSTYHSKGFEVTVKYTQGSWTGFVGEDLVTIPKGFNSSFLVNIATIFESENFFLPGIKWNGILGLAYAALAKPSSSLETFFDSLVAQAKIPDIFSMQMCGAGLPVAGSGTNGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKLEIGGQSLNLDCREYNADKAIVDSGTTLLRLPQKVFDAVVEAVARTSLIPEFSDGFWTGAQLACWTNSETPWAYFPKISIYLRDENASRSFRITILPQLYIQPMMGAGFNYECYRFGISSSTNALVIGATVMEGFYVVFDRAQRRVGFAVSPCAEIAGTTVSEISGPFSTEDIASNCVPAQALNEPILWIVSYALMSVCGAILLVLILLLLFPLHCRHAPRDPEVVNDESSLVRHRWK
Complex: BDO_A_4(3L5B) / Model_17(3L5B/A) = [3.6] Download1140.9816.32MGALLRALLLPLLAQWLLRAVPVLAPAPFTLPLQVAGAANHRASTVPGLGTPELPRADGLALALEPARATANFLAMVDNLQGDSGRGYYLEMLIGTPPQKVRILVDTGSSNFAVAGAPHSYIDTYFDSESSSTYHSKGFEVTVKYTQGSWTGFVGEDLVTIPKGFNSSFLVNIATIFESENFFLPGIKWNGILGLAYAALAKPSSSLETFFDSLVAQAKIPDIFSMQMCGAGLPVAGSGTNGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKLEIGGQSLNLDCREYNADKAIVDSGTTLLRLPQKVFDAVVEAVARTSLIPEFSDGFWTGAQLACWTNSETPWAYFPKISIYLRDENASRSFRITILPQLYIQPMMGAGFNYECYRFGISSSTNALVIGATVMEGFYVVFDRAQRRVGFAVSPCAEIAGTTVSEISGPFSTEDIASNCVPAQALNEPILWIVSYALMSVCGAILLVLILLLLFPLHCRHAPRDPEVVNDESSLVRHRWK
Complex: EV0_A_4(3HVG) / Model_11(3HVG/A) = [4.0] Download586.9623.06MGALLRALLLPLLAQWLLRAVPVLAPAPFTLPLQVAGAANHRASTVPGLGTPELPRADGLALALEPARATANFLAMVDNLQGDSGRGYYLEMLIGTPPQKVRILVDTGSSNFAVAGAPHSYIDTYFDSESSSTYHSKGFEVTVKYTQGSWTGFVGEDLVTIPKGFNSSFLVNIATIFESENFFLPGIKWNGILGLAYAALAKPSSSLETFFDSLVAQAKIPDIFSMQMCGAGLPVAGSGTNGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKLEIGGQSLNLDCREYNADKAIVDSGTTLLRLPQKVFDAVVEAVARTSLIPEFSDGFWTGAQLACWTNSETPWAYFPKISIYLRDENASRSFRITILPQLYIQPMMGAGFNYECYRFGISSSTNALVIGATVMEGFYVVFDRAQRRVGFAVSPCAEIAGTTVSEISGPFSTEDIASNCVPAQALNEPILWIVSYALMSVCGAILLVLILLLLFPLHCRHAPRDPEVVNDESSLVRHRWK
Complex: BDJ_A_4(3L59) / Model_16(3L59/A) = [4.1] Download1047.4217.38MGALLRALLLPLLAQWLLRAVPVLAPAPFTLPLQVAGAANHRASTVPGLGTPELPRADGLALALEPARATANFLAMVDNLQGDSGRGYYLEMLIGTPPQKVRILVDTGSSNFAVAGAPHSYIDTYFDSESSSTYHSKGFEVTVKYTQGSWTGFVGEDLVTIPKGFNSSFLVNIATIFESENFFLPGIKWNGILGLAYAALAKPSSSLETFFDSLVAQAKIPDIFSMQMCGAGLPVAGSGTNGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKLEIGGQSLNLDCREYNADKAIVDSGTTLLRLPQKVFDAVVEAVARTSLIPEFSDGFWTGAQLACWTNSETPWAYFPKISIYLRDENASRSFRITILPQLYIQPMMGAGFNYECYRFGISSSTNALVIGATVMEGFYVVFDRAQRRVGFAVSPCAEIAGTTVSEISGPFSTEDIASNCVPAQALNEPILWIVSYALMSVCGAILLVLILLLLFPLHCRHAPRDPEVVNDESSLVRHRWK
Complex: 6T9_B_6(3ZLQ) / Model_25(3ZLQ/B) = [4.4] Download1164.0027.16MGALLRALLLPLLAQWLLRAVPVLAPAPFTLPLQVAGAANHRASTVPGLGTPELPRADGLALALEPARATANFLAMVDNLQGDSGRGYYLEMLIGTPPQKVRILVDTGSSNFAVAGAPHSYIDTYFDSESSSTYHSKGFEVTVKYTQGSWTGFVGEDLVTIPKGFNSSFLVNIATIFESENFFLPGIKWNGILGLAYAALAKPSSSLETFFDSLVAQAKIPDIFSMQMCGAGLPVAGSGTNGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKLEIGGQSLNLDCREYNADKAIVDSGTTLLRLPQKVFDAVVEAVARTSLIPEFSDGFWTGAQLACWTNSETPWAYFPKISIYLRDENASRSFRITILPQLYIQPMMGAGFNYECYRFGISSSTNALVIGATVMEGFYVVFDRAQRRVGFAVSPCAEIAGTTVSEISGPFSTEDIASNCVPAQALNEPILWIVSYALMSVCGAILLVLILLLLFPLHCRHAPRDPEVVNDESSLVRHRWK
Consensus
[pKd Mean = 3.86]
-968
(s=211)
21
(s=4)
MGALLRALLLPLLAQWLLRAVPVLAPAPFTLPLQVAGAANHRASTVPGLGTPELPRADGLALALEPARATANFLAMVDNLQGDSGRGYYLEMLIGTPPQKVRILVDTGSSNFAVAGAPHSYIDTYFDSESSSTYHSKGFEVTVKYTQGSWTGFVGEDLVTIPKGFNSSFLVNIATIFESENFFLPGIKWNGILGLAYAALAKPSSSLETFFDSLVAQAKIPDIFSMQMCGAGLPVAGSGTNGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKLEIGGQSLNLDCREYNADKAIVDSGTTLLRLPQKVFDAVVEAVARTSLIPEFSDGFWTGAQLACWTNSETPWAYFPKISIYLRDENASRSFRITILPQLYIQPMMGAGFNYECYRFGISSSTNALVIGATVMEGFYVVFDRAQRRVGFAVSPCAEIAGTTVSEISGPFSTEDIASNCVPAQALNEPILWIVSYALMSVCGAILLVLILLLLFPLHCRHAPRDPEVVNDESSLVRHRWK